Crystallography Open Database

Information card for entry 7155016

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Structure parameters

Chemical name	Rac-(2R,4R,5R)-tert-butyl 4-fluoro-5-hydroxy-2-(p-tolyl)piperidine-1-carboxylate
Formula	C17 H24 F N O3
Calculated formula	C17 H24 F N O3
SMILES	c1(ccc(cc1)C)[C@H]1C[C@H]([C@@H](CN1C(=O)OC(C)(C)C)O)F.c1(ccc(cc1)C)[C@@H]1C[C@@H]([C@H](CN1C(=O)OC(C)(C)C)O)F
Title of publication	Conformation-induced regioselective and divergent opening of epoxides by fluoride: facile access to hydroxylated fluoro-piperidines.
Authors of publication	Yan, Nan; Fang, Zheng; Liu, Qing-Quan; Guo, Xiao-Hong; Hu, Xiang-Guo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	13
Pages of publication	3469 - 3475
a	10.0718 ± 0.0018 Å
b	10.9443 ± 0.0019 Å
c	15.782 ± 0.003 Å
α	90°
β	102.965 ± 0.002°
γ	90°
Cell volume	1695.3 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155016.cif
181779	2016-04-05	cif/ Updating files of 7155015, 7155016 Original log message: Adding full bibliography for 7155015--7155016.cif.	7155016.cif
178040	2016-03-09	cif/ Adding structures of 7155015, 7155016 via cif-deposit CGI script.	7155016.cif